2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 748858
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25N3O2S/c1-15(25)20-7-18(14-27-20)8-21(26)24-12-17-4-5-19(24)13-23(11-17)10-16-3-2-6-22-9-16/h2-3,6-7,9,14,17,19H,4-5,8,10-13H2,1H3/t17-,19+/m0/s1
• InChIKey: AFBOTQSDSMDFGC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-(4-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24604198
• LogD (pH = 7.4): 1.3465054
• Log P: 1.645939
• 摩尔折射率: 106.6011 cm^3
• 极化性: 41.118584 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5